FMOC-(S)-3-AMINO-3-(2-BROMO-PHENYL)-PROPIONIC ACID

The Benzenepropanoicacid, 2-bromo-β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (βS)- is an organic compound with the formula C₂₄H₂₀BrNO₄. The IUPAC name of this chemical is (3S)-3-(2-Bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid. With the CAS registry number 507472-17-5, it is also named as Fmoc-(S)-3-Amino-3-(2-bromo-phenyl)-propionic acid. The categories of the product are 3-Amino-3-phenylpropionic Acid Analogs; 3-Amino-3-phenylpropanoic Acid Analogs; B-Amino. Besides, its molecular weight is 466.32.

The physical properties of Benzenepropanoicacid, 2-bromo-β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (βS)- are: (1)ACD/LogP: 5.93; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4.51; (4)ACD/LogD (pH 7.4): 2.76; (5)ACD/BCF (pH 5.5): 724.45; (6)ACD/BCF (pH 7.4): 12.79; (7)ACD/KOC (pH 5.5): 1535.11; (8)ACD/KOC (pH 7.4): 27.11; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 55.84 Å²; (13)Index of Refraction: 1.645; (14)Molar Refractivity: 116.13 cm³; (15)Molar Volume: 319.9 cm³; (16)Polarizability: 46.03×10^-24 cm³; (17)Surface Tension: 58.7 dyne/cm; (18)Density: 1.457 g/cm³; (19)Flash Point: 350.9 °C; (20)Enthalpy of Vaporization: 101.58 kJ/mol; (21)Boiling Point: 656.6 °C at 760 mmHg; (22)Vapour Pressure: 3.92E-18 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc1ccccc1[C@@H](NC(=O)OCC4c2ccccc2c3c4cccc3)CC(=O)O
(2)InChI: InChI=1/C24H20BrNO4/c25-21-12-6-5-11-19(21)22(13-23(27)28)26-24(29)30-14-20-17-9-3-1-7-15(17)16-8-2-4-10-18(16)20/h1-12,20,22H,13-14H2,(H,26,29)(H,27,28)/t22-/m0/s1
(3)InChIKey: DXTFQBWZFOPYGV-QFIPXVFZBN
(4)Std. InChI: InChI=1S/C24H20BrNO4/c25-21-12-6-5-11-19(21)22(13-23(27)28)26-24(29)30-14-20-17-9-3-1-7-15(17)16-8-2-4-10-18(16)20/h1-12,20,22H,13-14H2,(H,26,29)(H,27,28)/t22-/m0/s1
(5)Std. InChIKey: DXTFQBWZFOPYGV-QFIPXVFZSA-N